KEGG   COMPOUND: C16330Help
Entry
C16330                      Compound                               

Name
3-Oxo-OPC8-CoA
Formula
C39H62N7O19P3S
Exact mass
1057.3034
Mol weight
1057.9314
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00592  alpha-Linolenic acid metabolism
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00113  Jasmonic acid biosynthesis
Enzyme
1.1.1.35        1.1.1.211       2.3.1.16
Other DBs
PubChem: 47205638
ChEBI: 80451
NIKKAJI: J2.801.818E
KCF data Show

ATOM        69
            1   C1y C    14.4900  -23.0300
            2   C1y C    14.5600  -21.6300
            3   C1x C    13.1600  -23.4500
            4   C1b C    15.8200  -24.6400
            5   C5x C    13.2300  -21.2100
            6   C1b C    15.6100  -20.0900
            7   C1x C    12.3900  -22.3300
            8   C1b C    16.9400  -23.8700
            9   O5x O    12.8100  -19.8800
            10  C2b C    16.5900  -20.7900
            11  C1b C    18.1300  -24.5700
            12  C2b C    17.9900  -20.7900
            13  C1b C    19.3900  -23.8700
            14  C1b C    19.1800  -20.0900
            15  C1b C    20.5800  -24.5700
            16  C1a C    20.4400  -20.7900
            17  C5a C    21.7700  -23.8700
            18  C1b C    22.9600  -24.6400
            19  O5a O    21.7700  -22.4000
            20  C5a C    24.2200  -23.9400
            21  S2a S    25.4100  -24.6400
            22  C1b C    26.6000  -23.9400
            23  C1b C    27.8600  -24.6400
            24  N1b N    29.0500  -23.9400
            25  C5a C    30.2400  -24.6400
            26  C1b C    31.5000  -23.9400
            27  C1b C    32.6900  -24.6400
            28  N1b N    33.8800  -23.9400
            29  C5a C    35.1400  -24.6400
            30  C1c C    36.3300  -23.9400
            31  C1d C    37.5200  -24.6400
            32  C1b C    38.7100  -23.9400
            33  O2b O    39.9700  -24.6400
            34  O5a O    24.2200  -22.5400
            35  O5a O    30.2400  -26.0400
            36  O5a O    35.1400  -26.0400
            37  O1a O    36.3300  -22.5400
            38  C1a C    37.5200  -23.2400
            39  C1a C    37.5200  -26.0400
            40  P1b P    41.3700  -24.6400
            41  O1c O    42.7700  -24.6400
            42  O1c O    41.3700  -26.0400
            43  C1y C    34.8600  -19.6700
            44  C1y C    36.2600  -19.6700
            45  C1y C    36.6800  -18.3400
            46  O2x O    35.5600  -17.5000
            47  C1y C    34.4400  -18.3400
            48  C1b C    38.0100  -17.9200
            49  O1a O    34.0200  -20.7900
            50  O2b O    37.1000  -20.7900
            51  P1b P    38.5000  -20.7900
            52  O1c O    38.5000  -19.3900
            53  O1c O    39.9000  -20.7900
            54  O1c O    38.5000  -22.1900
            55  C8y C    30.3100  -16.5200
            56  C8y C    30.3100  -17.9200
            57  N4y N    32.7600  -17.9200
            58  C8x C    32.7600  -16.5200
            59  N5x N    31.5000  -15.8200
            60  C8y C    29.1200  -15.8200
            61  N5x N    27.8600  -16.5200
            62  C8x C    27.8600  -17.9200
            63  N5x N    29.1200  -18.6200
            64  N1a N    29.1200  -14.4200
            65  O2b O    39.9700  -18.3400
            66  P1b P    41.3700  -18.3400
            67  O1c O    41.3700  -16.9400
            68  O1c O    42.7700  -18.3400
            69  O2c O    41.3700  -21.5600
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18    5   7 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   20  34 2
            35   25  35 2
            36   29  36 2
            37   30  37 1 #Down
            38   31  38 1
            39   31  39 1
            40   33  40 1
            41   40  41 2
            42   40  42 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   43  47 1
            48   45  48 1 #Down
            49   43  49 1 #Up
            50   44  50 1 #Up
            51   50  51 1
            52   51  52 1
            53   51  53 1
            54   51  54 2
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   55  59 1
            60   55  60 1
            61   60  61 2
            62   61  62 1
            63   62  63 2
            64   56  63 1
            65   60  64 1
            66   47  57 1 #Down
            67   48  65 1
            68   65  66 1
            69   66  67 1
            70   66  68 2
            71   66  69 1
            72   40  69 1

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